4-[(E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoyl]piperazin-2-one

C17H16ClFN4O2 — CID 2559795

IUPAC4-[(E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoyl]piperazin-2-one
SMILESCc1nn(-c2ccc(F)cc2)c(Cl)c1/C=C/C(=O)N1CCNC(=O)C1
InChIInChI=1S/C17H16ClFN4O2/c1-11-14(6-7-16(25)22-9-8-20-15(24)10-22)17(18)23(21-11)13-4-2-12(19)3-5-13/h2-7H,8-10H2,1H3,(H,20,24)/b7-6+
InChIKeyYAZLEGPQQPAIJM-VOTSOKGWSA-N
MW362.79 g/mol
LogP1.94
Rot. Bonds3

About 4-[(E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoyl]piperazin-2-one

4-[(E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoyl]piperazin-2-one (PubChem CID 2559795) has the molecular formula C17H16ClFN4O2 and a molecular weight of 362.79 g/mol. Its IUPAC name is 4-[(E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoyl]piperazin-2-one.

Molecular Properties

Compound Name4-[(E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoyl]piperazin-2-one
PubChem CID2559795
Molecular FormulaC17H16ClFN4O2
Molecular Weight362.79 g/mol
Exact Mass362.09
IUPAC Name4-[(E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoyl]piperazin-2-one
SMILESCc1nn(-c2ccc(F)cc2)c(Cl)c1/C=C/C(=O)N1CCNC(=O)C1
InChIInChI=1S/C17H16ClFN4O2/c1-11-14(6-7-16(25)22-9-8-20-15(24)10-22)17(18)23(21-11)13-4-2-12(19)3-5-13/h2-7H,8-10H2,1H3,(H,20,24)/b7-6+
InChIKeyYAZLEGPQQPAIJM-VOTSOKGWSA-N
XLogP1.94
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.79
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoyl]piperazin-2-one?
The IUPAC name of 4-[(E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoyl]piperazin-2-one (CID 2559795) is 4-[(E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoyl]piperazin-2-one.
What is the SMILES notation for 4-[(E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoyl]piperazin-2-one?
The canonical SMILES for 4-[(E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoyl]piperazin-2-one is Cc1nn(-c2ccc(F)cc2)c(Cl)c1/C=C/C(=O)N1CCNC(=O)C1.
What is the InChIKey of 4-[(E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoyl]piperazin-2-one?
The InChIKey is YAZLEGPQQPAIJM-VOTSOKGWSA-N. The full InChI is InChI=1S/C17H16ClFN4O2/c1-11-14(6-7-16(25)22-9-8-20-15(24)10-22)17(18)23(21-11)13-4-2-12(19)3-5-13/h2-7H,8-10H2,1H3,(H,20,24)/b7-6+.
What are the key properties of 4-[(E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoyl]piperazin-2-one?
4-[(E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoyl]piperazin-2-one has a molecular weight of 362.79 g/mol, XLogP of 1.94, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoyl]piperazin-2-one is sourced from PubChem (CID 2559795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).